This study investigates the formation and disruption of conductive filaments in two-dimensional (2D) material-based memristors, specifically MoS₂ and h-BN, using reactive molecular dynamics simulations with a charge equilibration approach. The research aims to understand the resistive switching mechanisms in these devices, which have gained significant attention due to their potential in in-memory computing technology. The study reveals that in active electrode-based multilayer devices, resistive switching involves the formation and disruption of metal filaments linking the electrodes through grain boundaries, while in passive electrode-based devices, it involves the creation of interlayer B-N bonds and the popping of S atoms at point defects. The atomic-level understanding helps explain contradictory experimental findings and provides guidelines for defect engineering in 2D materials. The study also demonstrates that Joule heating-assisted filament disruption can lead to bipolar and unipolar switching, and the presence of multi-resistance states results from partial filament dissolution during the RESET process. The research contributes to the optimization of 2D materials for high-performance nonvolatile resistive memory.This study investigates the formation and disruption of conductive filaments in two-dimensional (2D) material-based memristors, specifically MoS₂ and h-BN, using reactive molecular dynamics simulations with a charge equilibration approach. The research aims to understand the resistive switching mechanisms in these devices, which have gained significant attention due to their potential in in-memory computing technology. The study reveals that in active electrode-based multilayer devices, resistive switching involves the formation and disruption of metal filaments linking the electrodes through grain boundaries, while in passive electrode-based devices, it involves the creation of interlayer B-N bonds and the popping of S atoms at point defects. The atomic-level understanding helps explain contradictory experimental findings and provides guidelines for defect engineering in 2D materials. The study also demonstrates that Joule heating-assisted filament disruption can lead to bipolar and unipolar switching, and the presence of multi-resistance states results from partial filament dissolution during the RESET process. The research contributes to the optimization of 2D materials for high-performance nonvolatile resistive memory.